Argonne National Laboratory Center for Nanoscale Materials U.S. Department of Energy

Archive: 2014 Colloquium Series

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Date Title
March 26, 2014

"Nanomaterials and Human Health: The Up and the Downside as Seen from the Perspective of the Nano-Bio Interface," by Andre Nel, University of California, Los Angeles, hosted by Elena Rozhkova and Tijana Rajh

Abstract: We have come to recognize that much of biology is executed at the nanoscale level, therefore providing a rational approach to using discovery about the structure and function of engineered nanomaterials (ENMs) at the nano-bio interface for interrogation of disease, diagnosis, treatment, and imaging at levels of sophistication not possible before. Moreover, the behavior of ENMs at the nano-bio interface also constitutes the basis for hazard generation and is therefore key for understanding the safety assessment and safer design of nanomaterials.

I will discuss how discovery at the molecular, cellular, organ, and systemic nano-bio interfaces has helped us to make progress in nanomedicine and nanotoxicology. I will explain how the physicochemical properties of nanomaterials relate to nanoscale interactions at the membrane, intracellular organelles, tissues, and organs in response to exposure to a variety of commercial ENMs as well as for therapeutic nanocarriers. I will delineate how the use of high-throughput screening to establish structure-activity relationships can be used for the design of improved nanocarriers for cancer treatment as well as hazard and risk ranking of large categories of commercial ENMs on their way to the marketplace.

March 12, 2014

Ag-Au Bimetallic Nanocubes with Enhanced SERS Property and Chemical Stability," by Dong Qin, Georgia Institute of Technology, hosted by Yugang Sun

Abstract: Surface-enhanced Raman scattering (SERS) relies on the localized surface plasmon resonance and enhancement of electromagnetic fields around metal nanostructures to drastically increase the Raman scattering cross sections of molecules in close proximity to the nanostructures. It has been documented that silver nanocubes embrace SERS properties with enhancement factors up to 106 at visible excitation wavelengths for highly sensitive detection of chemical or biological species. Unfortunately, elemental silver is highly susceptible to oxidation under conditions that involve oxidants, halide ions, acids, water, ultraviolet irradiation, and heating. Such chemical instability often results in changes to the morphology of silver nanostructures, particularly at corners and edges with high surface free energies, and ultimately compromise their performance in SERS. One potential solution to improve the chemical stability of silver nanostructures is to form alloy with a more stable metal such as gold. In this talk, I will report an approach to complementing the galvanic replacement reaction between silver nanocubes and HAuCl4 with co-reduction by a reducing agent for the formation of Ag-Au hollow nanostructures with enrichment of silver to greatly enhance SERS activity. Additionally, I will report our latest development in the replacement-free seeded growth of gold on silver nanocubes with excellent SERS property and chemical stability.

February 26, 2014

Rationally Ddesigned Iron Oxide Nanoparticles as Efficient MRI Contrasts Agents," by Yuping Bao, University of Alabama, hosted by Elena Rozhkova

Magnetic resonance imaging (MRI) offers a powerful, noninvasive tool for brain tumor imaging and therapy monitoring. The use of contrast agents significantly enhances the image contrasts, yielding better resolution. T1 positive contrast agents are mainly paramagnetic gadolinium (Gd) complexes, which shorten the longitudinal relaxation time (T1) and generate a brighter image. T2 negative contrast agents, primarily superparamagnetic iron oxide nanoparticles, produce a darker image by shortening the transverse relaxation time (T2). Compared with the well-studied Gd-based contrast agents, the correlation between the nanoparticle parameters and corresponding relaxivities are not well understood. In this presentation, we will use a suite of magnetic nanoparticles with well-designed parameters to address the correlation between the nanoparticle parameters and relaxivities. The hydrophilic coating thickness directly impacts the R2 relaxivity, but shown minimal effects on R1 relaxivity. In particular, the nanoparticle shape plays an important role as MRI contract agents. Along with the exploration of the potential of iron oxide nanoparticles as MRI contrast agents, the reproductive toxicity of these nanoparticles were also investigated on drosophila fly and pregnant mice.

February 12, 2014

Using Molecular Dynamics Simulations to Advance our Understanding of Complex Biological Systems," by Benoit Roux, University of Chicago, hosted by Stephen Gray

Abstract: Molecular dynamics simulation of large biological macromolecules have reached the point where they can be used to provide meaningful insight on the function of complex systems. Free-energy methodologies are particularly important to establish a strong connection to experiments. This will be illustrated with a few recent examples on

  • Src tyrosine kinases
  • K+ channels
  • Sodium-potassium ATPase pump.
January 15, 2014

Surface Passivation and Oxidation of PbSe and PbS Quantum Dots: Theoretical Insights," by Svetlana Kilina, North Dakota State University, hosted by Richard Schaller

Abstract: Quantum dots (QDs) show promise for many technological applications, including photocatalysis and photovoltaics. However, their photophysical properties are sensitive to surface reactions, resulting in uncontrollable luminescence quenching.

Using density functional theory (DFT) and time-dependent DFT (TDDFT), we simulate the oxidation process on the surface of Pb16Se16 and Pb68S68 QDs and its effect on their electronic and optical properties. When oxygen is substituted for Se/S ions, the electronic properties of the QD are insignificantly perturbed. In contrast, if atomic oxygen is adsorbed on the QD surface and coordinated with two lead ions, it introduces additional unoccupied states inside the QD’s band gap, so-called mid-gap trap states. Such states are hybridized between the oxygen and the QD’s surface atoms and contribute to the lowest energy optically dark or semidark transitions, resulting in quenching of QD luminescence. In contrast, if the oxygen is coordinated with Se/S and lead ions on the surface, the mid-gap states are not present, and the optical transitions are similar to those of nonoxidized QDs.

We have also observed similar trends when a chlorine radical is adsorbed to the QD surface: a few trap states originating from chlorine appear at the band gap of the QD, when chlorine is coordinated with lead ions. However, when ionized, the interaction of Cl- with the QD surface leads to elimination of trap states from the band gap and a slight increase in the gap of the QD. Our calculations demonstrate different preferential binding of chlorine in its radical and ionized forms to different QD surfaces. Thus, the chlorine ion has a stronger interaction with the {111} PbSe surface, while the chlorine radical has similar binding energies to {100} and {111} surfaces. Attachment of chlorine in the form of PbCl2 salt favors adsorption to the {111} surface of the QD. However, its binding energy is twice smaller than adsorbed chlorine ions and radicals on the same surface, while it also eliminates trap states from the QD’s band gap.

The obtained results is a first step in understanding the physical properties of QDs found in the presence of defects, surface ligands, and interactions with the environment. We will further demonstrate how these properties could be controlled to accelerate the completion of their proof-of-concept development stage and facilitate practical usage of hybrid nanomaterials to produce efficiently operating optoelectronic devices, solar cells, sensors, bio-labels, etc.

January 15, 2014

Friction, Brownian Motion, and Energy Dissipation Mechanisms in Adsorbed Molecules and Molecularly Thin Films: Heating, Electrostatic and Magnetic Effects," by Jacquelin Krim, North Carolina State University, hosted by Diana Berman

Abstract: In the study of friction at the nanoscale, phononic, electrostatic, conduction electron, and magnetic effects all contribute to the dissipation mechanisms. Electrostatic and magnetic contributions are increasingly alluded to in the current literature, but they remain poorly characterized. I will first overview the nature of these various contribution, and then report on our observations of magnetic and electrostatic contributions to friction for various systems in the presence and absence of external fields. I will also report on the use of a quartz crystal microbalance with a graphene/Ni(111) electrode to probe frictional heating effects in Kr monolayers sliding on the microbalance electrode in response to its oscillatory motion.

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